BioLiP

PDB

BioLiP

PDB CCD ID:

HFX

Number of entries in BioLiP:

Chemical formula:

C9 H9 Cl O2 S2

InChI:

InChI=1S/C9H9ClO2S2/c1-14(12)9-7-5(8(10)13-9)3-2-4-6(7)11/h2-4H2,1H3/t14-/m0/s1

InChIKey:

PGSSJIDFZJTWLZ-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[S](=O)c1sc(Cl)c2CCCC(=O)c12
CACTVS 3.385	C[S@](=O)c1sc(Cl)c2CCCC(=O)c12
OpenEye OEToolkits 2.0.7	CS(=O)c1c2c(c(s1)Cl)CCCC2=O

Name:

1-chloranyl-3-methylsulfinyl-6,7-dihydro-5H-2-benzothiophen-4-one

ZINC:

ZINC000004351318

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).